(8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile

C28H27N5O4S — CID 98073801

About (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile

(8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile (PubChem CID 98073801) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile.

Molecular Properties

• Compound Name: (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile
• PubChem CID: 98073801
• Molecular Formula: C28H27N5O4S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.18
• IUPAC Name: (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile
• SMILES: COc1cc([C@H]2C(C#N)=C3N=C(N)c4c(sc5c4C4CCN5CC4)N3C3=C2C(=O)CCC3)cc(OC)c1O
• InChI: InChI=1S/C28H27N5O4S/c1-36-18-10-14(11-19(37-2)24(18)35)20-15(12-29)26-31-25(30)23-21-13-6-8-32(9-7-13)27(21)38-28(23)33(26)16-4-3-5-17(34)22(16)20/h10-11,13,20,35H,3-9H2,1-2H3,(H2,30,31)/t20-/m0/s1
• InChIKey: HQDHFYOPZAMDDV-FQEVSTJZSA-N
• XLogP: 4.23
• TPSA: 124.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?

The IUPAC name of (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile (CID 98073801) is (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile.

What is the SMILES notation for (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?

The canonical SMILES for (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile is COc1cc([C@H]2C(C#N)=C3N=C(N)c4c(sc5c4C4CCN5CC4)N3C3=C2C(=O)CCC3)cc(OC)c1O.

What is the InChIKey of (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?

The InChIKey is HQDHFYOPZAMDDV-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-36-18-10-14(11-19(37-2)24(18)35)20-15(12-29)26-31-25(30)23-21-13-6-8-32(9-7-13)27(21)38-28(23)33(26)16-4-3-5-17(34)22(16)20/h10-11,13,20,35H,3-9H2,1-2H3,(H2,30,31)/t20-/m0/s1.

What are the key properties of (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile?

(8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile has a molecular weight of 529.62 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-4-amino-8-(4-hydroxy-3,5-dimethoxyphenyl)-10-oxo-17-thia-5,15,19-triazahexacyclo[17.2.2.02,18.03,16.06,15.09,14]tricosa-2(18),3(16),4,6,9(14)-pentaene-7-carbonitrile is sourced from PubChem (CID 98073801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).